CID 986381

301693-51-6

Structural Information

Molecular Formula
C20H22BrNO6S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)COC2=C(C=C(C=C2)C)Br
InChI
InChI=1S/C20H22BrNO6S/c1-5-26-19(24)16-12(4)17(20(25)27-6-2)29-18(16)22-15(23)10-28-14-8-7-11(3)9-13(14)21/h7-9H,5-6,10H2,1-4H3,(H,22,23)
InChIKey
MBLMBLLTEUHDRE-UHFFFAOYSA-N
Compound name
diethyl 5-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.03513 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.04241 198.0
[M+Na]+ 506.02435 207.1
[M-H]- 482.02785 207.2
[M+NH4]+ 501.06895 211.8
[M+K]+ 521.99829 196.1
[M+H-H2O]+ 466.03239 195.9
[M+HCOO]- 528.03333 213.2
[M+CH3COO]- 542.04898 231.8
[M+Na-2H]- 504.00980 194.7
[M]+ 483.03458 225.4
[M]- 483.03568 225.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.